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N-(4,5-Dimethoxy-2-nitrophenyl)acetamide structure
N-(4,5-Dimethoxy-2-nitrophenyl)acetamide structure

N-(4,5-Dimethoxy-2-nitrophenyl)acetamide

Iupac Name:2-methylpropyl acetate
CAS No.:110-19-0
Molecular Weight:116.16
1. Names and Identifiers
1.1 Name
N-(4,5-Dimethoxy-2-nitrophenyl)acetamide
1.2 Synonyms

Acetamide, N-(4,5-dimethoxy-2-nitrophenyl)-

1.3 CAS No.
110-19-0
1.4 CID
8038
1.5 Molecular Formula
C24H32O5 (isomer)
1.6 Inchi
InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
1.7 InChkey
GJRQTCIYDGXPES-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)COC(=O)C
1.9 Isomers Smiles
CC(C)COC(=O)C
2. Properties
3.1 Density
1.303±0.06 g/cm3(Predicted)
3.1 Melting point
-99℃
3.1 Refractive index
1.389-1.391
3.1 Vapour pressure
18mmHg at 25°C
3.1 Precise Quality
116.08400
3.1 PSA
26.30000
3.1 logP
1.20550
3. Safety and Handling
4.1 Symbol
GHS02, GHS07
4.1 Signal Word
Danger
4.1 Risk Statements
R11;R66
4.1 Safety Statements
S16;S23;S25;S29;S33
4.1 Packing Group
II
4.1 Hazard Class
3
4.1 Hazard Declaration
H225-H336
4.1 RIDADR
UN 1213
4.1 Caution Statement
P210-P370 + P378-P403 + P235
4.1 WGK Germany
1
4.1 RTECS
AI4025000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H225 Highly flammable liquid and vapour

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
N-(4,5-Dimethoxy-2-nitrophenyl)acetamide is an intermediate in synthesizing 5,6-Orthoquinone Primaquine-d6 Hydrobromide (O697512), an isotope labelled compound of 5,6-Orthoquinone Primaquine (O697510). 5,6-Orthoquinone Primaquine is used in the study of the differential pharmacological and toxicological properties of primaquine enantiomers. Primaquine is currently the only approved drug for the treatment and radical cure of Plasmodium vivax malaria.
6. Computational chemical data
  • Molecular Weight:116.16g/mol
  • Molecular Formula:C24H32O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:116.083729621
  • Monoisotopic Mass:116.083729621
  • Complexity:76.6
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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